ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-3-carboxylate

• ChemBase ID: 51213
• Molecular Formular: C8H12F3NO2
• Molecular Mass: 211.1815896
• Monoisotopic Mass: 211.08201329
• SMILES: [C@H]1([C@@H](C(=O)OCC)CNC1)C(F)(F)F
• Canonical SMILES: CCOC(=O)[C@H]1CNC[C@@H]1C(F)(F)F
• InChI: InChI=1S/C8H12F3NO2/c1-2-14-7(13)5-3-12-4-6(5)8(9,10)11/h5-6,12H,2-4H2,1H3/t5-,6-/m0/s1
• InChIKey: IVCFRARIWGMGRC-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
• IUPAC Traditional name: ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
• Synonyms: trans-4-(trifluoromethyl)tetrahydro-1H-pyrrole-3-carboxylate; (3R,4R)-3-(Ethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine; Ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-3-carboxylate 95+%; Ethyl (3R,4R)-4-(trifluoromethyl)tetrahydro-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD16710266; MFCD16140288
• PubChem SID: 162055976
• PubChem CID: 49757527

CALCULATED PROPERTIES

• Acid pKa: 18.106255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5841193
• LogD (pH = 7.4): -1.2247066
• Log P: 0.6406989
• Molar Refractivity: 43.0905 cm^3
• Polarizability: 16.569382 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%